Atomic scale modelling and materials

  1. 2017
  2. Published

    Addressing uncertainty in atomistic machine learning. / Peterson, Andrew A. ; Christensen, Rune; Khorshidi, Alireza .

    In: Physical Chemistry Chemical Physics, Vol. 2017, No. 18, 2017, p. 10978-10985.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  3. Published
  4. Published

    Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films. / Fluri, Aline; Gilardi, Elisa; Karlsson, Maths; Roddatis, Vladimir; Bettinelli, Marco; Castelli, Ivano Eligio; Lippert, Thomas; Pergolesi, Daniele.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 40, 2017, p. 21797–21805.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  5. Published
  6. Published

    Computational High-throughput Screening for Solar Energy Materials. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. CRC Press, 2017.

    Publication: ResearchBook chapter – Annual report year: 2017

  7. Published
  8. Published

    Electrochemical Reduction of CO2 on Compositionally Variant Au-Pt Bimetallic Thin Films. / Ma, Ming; Hansen, Heine Anton; Valenti, Marco ; Wang, Zegao; Cao, Anping ; Dong, Mingdong; Smith, Wilson A. .

    In: Nano Energy, Vol. 42, 2017, p. 51-57.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  9. Published

    Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces . / Bhowmik, Arghya; Hansen, Heine Anton; Vegge, Tejs.

    In: A C S Catalysis, Vol. 7, 2017, p. 8502–8513.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  10. Published

    Error Mitigation in Computational Design of Sustainable Energy Materials. / Christensen, Rune; Vegge, Tejs (Supervisor); Hansen, Heine Anton (Supervisor).

    Department of Energy Conversion and Storage, Technical University of Denmark, 2017. 210 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2017

  11. Published

    Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity. / Teeriniemi, Juhani ; Melander, Marko; Lipasti, Saana ; Hatz, Richard ; Laasonen, Kari .

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 3, 2017, p. 1667-1674.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

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